Structure of PDB 8aw1 Chain B Binding Site BS01

Receptor Information
>8aw1 Chain B (length=264) Species: 9606 (Homo sapiens) [Search protein sequence] [Download receptor structure] [Download structure with residue number starting from 1] [View receptor structure]
QAVQHVVIGPSSLIVHFNEVIGRGHFGCVYHGTLLDKKIHCAVKSLNRGE
VSQFLTEGIIMKDFSHPNVLSLLGICLRSPLVVLPYMKHGDLRNFIRNET
HNPTVKDLIGFGLQVAKGMKYLASKKFVHRDLAARNCMLDEKFTVKVADF
GLARDMYDKEYAKLPVKWMALESLQTQKFTTKSDVWSFGVLLWELMTRGA
PPYPDVNTFDITVYLLQGRRLLQPEYCPDPLYEVMLKCWHPKAEMRPSFS
ELVSRISAIFSTFI
Ligand information
Ligand ID3E8
InChIInChI=1S/C29H28N6O2/c1-34-12-10-21(11-13-34)20-37-26-17-31-29(32-18-26)25-7-3-5-23(15-25)19-35-28(36)9-8-27(33-35)24-6-2-4-22(14-24)16-30/h2-9,14-15,17-18,21H,10-13,19-20H2,1H3
InChIKeyAHYMHWXQRWRBKT-UHFFFAOYSA-N
SMILES
SoftwareSMILES
OpenEye OEToolkits 1.7.6CN1CCC(CC1)COc2cnc(nc2)c3cccc(c3)CN4C(=O)C=CC(=N4)c5cccc(c5)C#N
CACTVS 3.385CN1CCC(CC1)COc2cnc(nc2)c3cccc(CN4N=C(C=CC4=O)c5cccc(c5)C#N)c3
ACDLabs 12.01N#Cc5cccc(C1=NN(C(=O)C=C1)Cc4cc(c3ncc(OCC2CCN(C)CC2)cn3)ccc4)c5
FormulaC29 H28 N6 O2
Name3-[1-(3-{5-[(1-methylpiperidin-4-yl)methoxy]pyrimidin-2-yl}benzyl)-6-oxo-1,6-dihydropyridazin-3-yl]benzonitrile
ChEMBLCHEMBL3402762
DrugBankDB15133
ZINCZINC000043202335
PDB chain8aw1 Chain B Residue 1401 [Download ligand structure] [Download structure with residue number starting from 1] [View ligand structure]
Receptor-Ligand Complex Structure
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PDB8aw1 Biophysical and structural characterization of the impact of c-MET phosphorylation on Tepotinib binding
Resolution2.14 Å
Binding residue
(original residue number in PDB)		I1084 V1092 A1108 L1157 P1158 Y1159 M1160 D1164 R1208 M1211 A1221 D1222 Y1230
Binding residue
(residue number reindexed from 1)		I21 V29 A42 L84 P85 Y86 M87 D91 R135 M138 A148 D149 Y157
Annotation score1
Enzymatic activity
Enzyme Commision number 2.7.10.1: receptor protein-tyrosine kinase.
Gene Ontology
Molecular Function
GO:0004672 protein kinase activity
GO:0004713 protein tyrosine kinase activity
GO:0005524 ATP binding
Biological Process
GO:0006468 protein phosphorylation

View graph for
Molecular Function
View graph for
Biological Process
External links
PDB RCSB:8aw1, PDBe:8aw1, PDBj:8aw1
PDBsum8aw1
PubMed37806493
UniProtP08581|MET_HUMAN Hepatocyte growth factor receptor (Gene Name=MET)

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